Search results for "transmission coefficient"
showing 10 items of 20 documents
Quantifying the limits of transition state theory in enzymatic catalysis
2017
Significance Transition state theory (TST) is the most popular theory to calculate the rates of enzymatic reactions. However, in some cases TST could fail due to the violation of the nonrecrossing hypothesis at the transition state. In the present work we show that even for one of the most controversial enzymatic reactions—the hydride transfer catalyzed by dihydrofolate reductase—the error associated to TST represents only a minor correction to the reaction rate. Moreover, this error is actually larger for the reaction in solution than in the enzymatic active site. Based on this finding and on previous studies we propose an “enzymatic shielding” hypothesis which encompasses various aspects …
Ultrasonic guided wave propagation in long bones with varying cortical thickness
2009
The propagation of ultrasonic guided wave (GW) in the long bone is very sensitive to the bones' shapes, properties and cortical thicknesses (CTh). Most of the previous studies on the GW propagation in long bones mainly focused on the bones with uniform CTh. However, it is necessary to understand the impacts of CTh variation, such as mode conversion. Therefore, an adequate analysis on GW propagating in long bones with varying CTh is essential for the precise calibration of the quantitative measurement of it. The aim of this study is to use a modified boundary element method (BEM) to analyze the GW propagation characteristics in long bones with varying CTh. Numerical analysis implemented by t…
Fractal eigenstates in disordered systems
1990
Abstract The wave functions of the non-interacting electrons in disordered systems described by a tight-binding model with site-diagonal disorder are investigated by means of the inverse participation ratio. The wave functions are shown to be fractal objects. In three-dimensional samples, a critical fractal dimension can be defined for the mobility edge in the band centre, which yields the mobility edge trajectory in the whole energy range in good agreement with previous calculations based on the investigation of the exponentially decaying transmission coefficient.
Nano-holes vs nano-cracks in thin gold films: What causes anomalous THz transmission?
2015
Nano-structuring materials can change their properties extraordinarily, but so can defects caused by manufacturing. We study the effect of capacitive defects on terahertz transmission in golden nanomeshes, and find their influence crucial.
Transition state ensemble optimization for reactions of arbitrary complexity.
2015
In the present work, we use Variational Transition State Theory (VTST) to develop a practical method for transition state ensemble optimization by looking for an optimal hyperplanar dividing surface in a space of meaningful trial collective variables. These might be interatomic distances, angles, electrostatic potentials, etc. Restrained molecular dynamics simulations are used to obtain on-the-fly estimates of ensemble averages that guide the variations of the hyperplane maximizing the transmission coefficient. A central result of our work is an expression that quantitatively estimates the importance of the coordinates used for the localization of the transition state ensemble. Starting fro…
Design, near-field characterization, and modeling of 45 circle surface-plasmon Bragg mirrors
2006
The development of surface plasmon polariton (SPP) optical elements is mandatory in order to achieve surface plasmon based photonics. A current approach to reach this goal is to take advantage of the interaction of SPP with defects and design elements obtained by the micro- or nano-structuration of the metal film. In this work, we have performed a detailed study of the performance and behavior of SPP-Bragg mirrors, designed for 45\ifmmode^\circ\else\textdegree\fi{} incidence, based on this approach. Mirrors consisting of gratings of both metal ridges on the metal surface and grooves engraved in the metal, fabricated by means of electron beam lithography and focused ion beam, have been consi…
Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase
2014
The role of protein motions in enzymatic catalysis is the subject of a hot scientific debate. We here propose the use of an explicit solvent coordinate to analyze the impact of environmental motions during the reaction process. The example analyzed here is the reaction catalyzed by catechol O-methyltransferase, a methyl transfer reaction from S-adenosylmethionine (SAM) to the nucleophilic oxygen atom of catecholate. This reaction proceeds from a charged reactant to a neutral product, and then a large electrostatic coupling with the environment could be expected. By means of a two-dimensional free energy surface, we show that a large fraction of the environmental motions needed to attain the…
Dissipative rogue waves out of fiber lasers
2012
We study rogue waves in dissipative systems such as unidirectional fiber laser. We have found that the probability of producing extreme pulses in this setup is higher than in any other system considered so far.
Plasmonic stratified devices for superlensing in the self-focusing regime
2012
We show that diffraction-management of subwavelength scattered fields assisted by metallodielectric heterostructures leads to superresolving imaging. An accurate design of a passive multilayered compound provides nearly aberration-free images with subwavelength resolution out of the canalization regime even using optical paths longer than a wavelength.
Quantum Coherence Effects in One-Dimensional Chains with Inelastic Scattering
1991
To describe the ballistic transport in a 1 D chain Landauer [1] has calculated the resistance R of a series of elastic scatterers from their transmission coefficient T $$R = \frac{h}{{{e^2}}}\frac{{1 - T}}{T}$$ (1) This relation implies complete quantum coherence between incident and all backscattered waves. Dephasing due to irreversible processes has been introduced into this model by Buttiker [2] who added inelastic scatterers coupled to an external heat bath to the chain. In this way it is possible to describe also certain dissipative aspects of electron transport. However, his approach does not allow to study the gradual transition from coherent to incoherent transport with increasing s…